3,7-Dimethyl-2-octaen-1,8-dioic acid
Showing entry for 3,7-Dimethyl-2-octaen-1,8-dioic acid
Identification
- PhytoHub ID
- PHUB000933
- Name
- 3,7-Dimethyl-2-octaen-1,8-dioic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 200.234
- Monoisotopic Mass
- 200.104858995
- Chemical Formula
- C10H16O4
- IUPAC Name
- (2E)-3,7-dimethyloct-2-enedioic acid
- InChI Key
- VNSKHKIHRLWODC-VOTSOKGWSA-N
- InChI Identifier
InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
- SMILES
CC(CCC\C(C)=C\C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.24e+00 g/l
- LogS (ALOGPS)
- -2.21
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 74.60000000000001
- Refractivity
- 51.8908
- Polarizability
- 20.964011224579874
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.2905828539231825
External Links
- PubChem
- 11745660
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Farnesol | Terpenoids | Sesquiterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Farnesol | Apple | Fruit, Pomes | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Farnesol | 3,7-Dimethyl-2-octaen-1,8-dioic acid | rat | urine | C10H16O4 | 200.104858995 | Publications |
3,7-Dimethyl-2-octaen-1,8-dioic acid